ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C19H25N2O4+ — CID 6594699

IUPACethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC[C@H](C)C3)C2=O)cc1
InChIInChI=1S/C19H24N2O4/c1-3-25-19(24)14-6-8-15(9-7-14)21-17(22)11-16(18(21)23)20-10-4-5-13(2)12-20/h6-9,13,16H,3-5,10-12H2,1-2H3/p+1/t13-,16-/m0/s1
InChIKeyCMQZEGVZKDLBAA-BBRMVZONSA-O
MW345.42 g/mol
LogP0.81
Rot. Bonds4

About ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 6594699) has the molecular formula C19H25N2O4+ and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID6594699
Molecular FormulaC19H25N2O4+
Molecular Weight345.42 g/mol
Exact Mass345.18
IUPAC Nameethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC[C@H](C)C3)C2=O)cc1
InChIInChI=1S/C19H24N2O4/c1-3-25-19(24)14-6-8-15(9-7-14)21-17(22)11-16(18(21)23)20-10-4-5-13(2)12-20/h6-9,13,16H,3-5,10-12H2,1-2H3/p+1/t13-,16-/m0/s1
InChIKeyCMQZEGVZKDLBAA-BBRMVZONSA-O
XLogP0.81
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7448616
ethyl 4-[(3R)-2,5-dioxo-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 7327268
ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate
CID 7236642
ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4065365
ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6988090
ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323104
ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate
CID 672577
ethyl 4-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 2242231
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate
CID 7420553
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 6594699) is ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC[C@H](C)C3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is CMQZEGVZKDLBAA-BBRMVZONSA-O. The full InChI is InChI=1S/C19H24N2O4/c1-3-25-19(24)14-6-8-15(9-7-14)21-17(22)11-16(18(21)23)20-10-4-5-13(2)12-20/h6-9,13,16H,3-5,10-12H2,1-2H3/p+1/t13-,16-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 345.42 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 6594699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).